Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	26439
Common Name:	5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside
Systematic Name:	5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside
RefMet Name:	5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone 3'-glucoside
Synonyms:	[PubChem Synonyms]
Exact Mass:	568.1428 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C25H28O15
InChIKey:	VYIDBRYAABOPSC-IEAININASA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Flavones and Flavonols [PK1211]
SMILES:	COc1c(cc(cc1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)c1c(c(=O)c2c(c(c(c(c2o1)OC)O)OC)O)OC)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44260070
LIPID MAPS ID:	LMPK12113356
Plant Metabolite Hub(Pmhub):	MS000101310

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y